4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide

C27H27ClFN3O4 — CID 86661052

IUPAC4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide
SMILESCn1cc(/C(CC(c2ccc(C(=O)NC3CCOCC3)c(F)c2)c2ccccc2Cl)=N\O)ccc1=O
InChIInChI=1S/C27H27ClFN3O4/c1-32-16-18(7-9-26(32)33)25(31-35)15-22(20-4-2-3-5-23(20)28)17-6-8-21(24(29)14-17)27(34)30-19-10-12-36-13-11-19/h2-9,14,16,19,22,35H,10-13,15H2,1H3,(H,30,34)/b31-25-
InChIKeyPFWXAYRNBXSTBP-GDWJVWIDSA-N
MW511.98 g/mol
LogP4.49
Rot. Bonds7

About 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide

4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide (PubChem CID 86661052) has the molecular formula C27H27ClFN3O4 and a molecular weight of 511.98 g/mol. Its IUPAC name is 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide
PubChem CID86661052
Molecular FormulaC27H27ClFN3O4
Molecular Weight511.98 g/mol
Exact Mass511.17
IUPAC Name4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide
SMILESCn1cc(/C(CC(c2ccc(C(=O)NC3CCOCC3)c(F)c2)c2ccccc2Cl)=N\O)ccc1=O
InChIInChI=1S/C27H27ClFN3O4/c1-32-16-18(7-9-26(32)33)25(31-35)15-22(20-4-2-3-5-23(20)28)17-6-8-21(24(29)14-17)27(34)30-19-10-12-36-13-11-19/h2-9,14,16,19,22,35H,10-13,15H2,1H3,(H,30,34)/b31-25-
InChIKeyPFWXAYRNBXSTBP-GDWJVWIDSA-N
XLogP4.49
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.98
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 58043171
3-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide
CID 58043300
4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide
CID 58043412
5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-[2-(oxan-4-yl)acetyl]phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 58043422
4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide
CID 58043441
5-[(E)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 58043521
4-(1-(2-Chlorophenyl)-3-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-3-oxopropyl)-2-fluoro-N-(oxetan-3-yl)benzamide
CID 66668444
4-(1-(2-Chlorophenyl)-3-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-3-oxopropyl)-2-fluoro-N-(tetrahydro-2H-pyran-4-yl)benzamide
CID 66668851
trans-4-[1-(2-Chloro-phenyl)-3-(1-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-3-oxo-propyl]-2-fluoro-N-(4-hydroxy-cyclohexyl)-benzamide
CID 67015656
4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)but-3-enyl]-N-ethyl-2-fluorobenzamide
CID 68097245
4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 76671340
3-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide
CID 76671459

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide?
The IUPAC name of 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide (CID 86661052) is 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide?
The canonical SMILES for 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide is Cn1cc(/C(CC(c2ccc(C(=O)NC3CCOCC3)c(F)c2)c2ccccc2Cl)=N\O)ccc1=O.
What is the InChIKey of 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide?
The InChIKey is PFWXAYRNBXSTBP-GDWJVWIDSA-N. The full InChI is InChI=1S/C27H27ClFN3O4/c1-32-16-18(7-9-26(32)33)25(31-35)15-22(20-4-2-3-5-23(20)28)17-6-8-21(24(29)14-17)27(34)30-19-10-12-36-13-11-19/h2-9,14,16,19,22,35H,10-13,15H2,1H3,(H,30,34)/b31-25-.
What are the key properties of 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide?
4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide has a molecular weight of 511.98 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 86661052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).